相关论文: A first-principles study of structural and elastic…

We revisit the phase diagram of BaTiO$_3$ under biaxial strain using a first principles-based effective Hamiltonian approach. We show that, in addition to the tetragonal ($c$), quasi-rhombohedral ($r$), and quasi-orthorhombic ($aa$)…

We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…

The three-dimensional elastic-plastic deformation is considered. The catastrophe theory underlies the construction of this process model. It was shown that the variety of stable states consists on elastic states and can be depicted as a…

We have studied structural phase transitions in high quality underdoped La$_{2-x}$Ba$_x$CuO$_4$ single crystals using high resolution x-ray scattering techniques. Critical properties associated with the continuous High Temperature…

We propose a self-consistent site-dependent Hubbard $U$ approach for DFT+$U$ calculations of defects in complex transition-metal oxides, using Hubbard parameters computed via linear-response theory. The formation of a defect locally…

A detailed temperature and pressure investigation on BiGdO$_{3}$ is carried out by means of dielectric constant, piezoelectric current, polarization-electric field loop, Raman scattering and x-ray diffraction measurements. Temperature…

A detailed elastic neutron scattering study of the structural and magnetic phase transitions in single-crystal SrFe$_2$As$_2$ reveals that the orthorhombic (O)-tetragonal (T) and the antiferromagnetic transitions coincide at $T_\texttt{O}$…

A detailed elastic neutron scattering study of the structural and magnetic phase transitions in single-crystal SrFe$_2$As$_2$ reveals that the orthorhombic (O)-tetragonal (T) and the antiferromagnetic transitions coincide at $T_\texttt{O}$…

Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and monoclinic) phases of ZrO2 and HfO2, in order to elucidate…

The critical fluctuations in SrTiO$_3$ near its $105 K$ structural phase transition were studied with triple axis diffractometry using high energy ($\ge 100 keV$) synchrotron radiation in different SrTiO$_3$ crystals with different oxygen…

The nature of the tetragonal-to-orthorhombic structural transition at $T_s\approx90$ K in single crystalline FeSe is studied using shear-modulus, heat-capacity, magnetization and NMR measurements. The transition is shown to be accompanied…

Perovskite SrIrO3 (SIO) films epitaxially deposited with a thickness of about 60 nm on various substrate materials display nearly strain-relieved state. Films grown on orthorhombic (110) DyScO3 (DSO) are found to display untwinned bulk-like…

The effect of Sr doping in BaTiO3 (BTO) with nominal compositions Ba0.80Sr0.20TiO3 (BSTO) have been explored in its structural, lattice vibration, dielectric, ferroelectric and electrocaloric properties. The temperature dependent dielectric…

Symmetry plays a key role in determining the physical properties of materials. By Neumann's principle, the properties of a material are invariant under the symmetry operations of the space group to which the material belongs. Continuous…

Density functional theory (DFT) is used to study vibrations, electrical dipole moments, and polarizabilities of NaF clusters. Because of prior experimental and theoretical studies, this is a good model system for tracking the evolution of…

Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO$_3$,…

The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…

Hexagonal BaTiO_3 undergoes a structural phase transition to an orthorhombic C222_1 phase at T_0 = 222 K. The transition is driven by a soft optical mode with E_2u symmetry whose couplings force the appearance of a spontaneous E_2g strain…

Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…